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Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.6672 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.199 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12144600 37 18411700980517800882 12539745 222 18342462551795354043 13782708 43 18408609162547969018 14118638 360 18261670497574067284 14150022 121 18342462556422214739 15064986 266 18411133649972239421 15183329 4 18199740346473155276 15276724 80 18128813221612383831 15347591 1 18410013251865950012 19611394 137 18340487859187213433 21927370 108 17894921758847762083 23559900 14 18200580429249509832 25269216 80 18260559926632513862 2747138 104 18188773971653051003 4073 2 18412259528831500098 4144715 1 18410012178450660634 4625314 4 18410009919250740609 5104073 3 18411128156777503392 6698420 124 18052539876909074913 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 819.9 26.92 6.1 1.85 24.15 0.21 0.56 17.7 -7.82 -9.76 -0.74 -1.6 -1.44 4.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1746.503 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 462.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 17 14 8 15 6 12 23 16 20 4 21 24 10 11 9 18 19 22 5 3 2 13 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.08 20 -0.14 21 0.17 22 0.44 23 0.05 24 0.08 25 -0.15 26 -0.24 27 0.71 28 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.32 34 0.18 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 0.66 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.65 76 0.5 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 11 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 39 anion 5 11 26 28 29 30 rings 5 2 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 24 25 31 32 34 rings 6 28 29 35 36 37 38 rings 42 0 0 0 0 0 0 0 1 3